3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate

C16H19N3O2S — CID 67570619

IUPAC3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate
SMILESCCOc1ccc2nc(Sc3cccc(N)c3C)[nH]c2c1.O
InChIInChI=1S/C16H17N3OS.H2O/c1-3-20-11-7-8-13-14(9-11)19-16(18-13)21-15-6-4-5-12(17)10(15)2;/h4-9H,3,17H2,1-2H3,(H,18,19);1H2
InChIKeyBONNZRAUNDFMQO-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.18
Rot. Bonds4

About 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate

3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate (PubChem CID 67570619) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate.

Molecular Properties

Compound Name3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate
PubChem CID67570619
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Name3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate
SMILESCCOc1ccc2nc(Sc3cccc(N)c3C)[nH]c2c1.O
InChIInChI=1S/C16H17N3OS.H2O/c1-3-20-11-7-8-13-14(9-11)19-16(18-13)21-15-6-4-5-12(17)10(15)2;/h4-9H,3,17H2,1-2H3,(H,18,19);1H2
InChIKeyBONNZRAUNDFMQO-UHFFFAOYSA-N
XLogP3.18
TPSA95.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-5-methylpyridin-4-amine
CID 83267069
2-methyl-3-[[6-(trifluoromethyl)-1H-benzimidazol-2-yl]sulfanyl]aniline
CID 67570387
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]pyrazin-2-amine
CID 102988673
6-ethoxy-2-hydroxysulfanyl-1H-benzimidazole
CID 119085221
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hydrochloride
CID 5344707
6-ethoxy-2-[(3-methylphenyl)methylsulfanyl]-1H-benzimidazole
CID 23739518
6-ethoxy-2-(pyrimidin-2-ylmethylsulfanyl)-1H-benzimidazole
CID 99794984
2-(6-chloropyridazin-3-yl)sulfanyl-6-ethoxy-1H-benzimidazole
CID 43260467
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]butan-2-one
CID 43218622
methyl 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylpropanoate
CID 43400753
6-ethoxy-2-ethylsulfanyl-1H-benzimidazole;hypochlorous acid
CID 159344555
2-[(2,6-dichlorophenyl)methylsulfanyl]-6-ethoxy-1H-benzimidazole
CID 4666829

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate?
The IUPAC name of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate (CID 67570619) is 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate.
What is the SMILES notation for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate?
The canonical SMILES for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate is CCOc1ccc2nc(Sc3cccc(N)c3C)[nH]c2c1.O.
What is the InChIKey of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate?
The InChIKey is BONNZRAUNDFMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS.H2O/c1-3-20-11-7-8-13-14(9-11)19-16(18-13)21-15-6-4-5-12(17)10(15)2;/h4-9H,3,17H2,1-2H3,(H,18,19);1H2.
What are the key properties of 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate?
3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate has a molecular weight of 317.41 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethoxy-1H-benzimidazol-2-yl)sulfanyl]-2-methylaniline;hydrate is sourced from PubChem (CID 67570619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).